Ligand profile

BHC

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_05487 — phosphoglycerate mutase family protein

Via homolog PDB 1bq4 UniProt P00950 Formula C₁₂H₆O₁₂
Mol. weight 342.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BHC
PDB
1bq4
UniProt (similar protein)
P00950
Target protein
KP13_05487

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.17 Da
LogP (Crippen) -0.12
H-bond donors 6
H-bond acceptors 6
TPSA 223.80 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 24
Fraction sp³ C 0.00
Formula C₁₂H₆O₁₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 223.8
  • −1 ≤ LogP ≤ 5 -0.12
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 342.2
  • LogP ≤ 5 -0.12
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 223.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1(c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey 
YDSWCNNOKPMOTP-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00300

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05487.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)